MMsINC Database Search


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MMsINC code: MMs01605996

Type: Neutral
Formula: C₁₄H₁₆N₆O₃

SMILES:

O=C(NNC(=O)C(NC(=O)N)C)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C14H16N6O3/c1-8(16-14(15)23)12(21)19-20-13(22)11-7-10(17-18-11)9-5-3-2-4-6-9/h2-8H,1H3,(H,17,18)(H,19,21)(H,20,22)(H3,15,16,23)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5932 kcal/mol

Physical Properties
Molecular Weight: 316.321 g/mol	logS: -3.24663	SlogP: -0.1055	Reactive groups: 0

Topological Properties
Globularity: 0.0100366	Sterimol/B1: 2.24014	Sterimol/B2: 2.45219	Sterimol/B3: 3.85057
Sterimol/B4: 5.28533	Sterimol/L: 20.5509

Surface and Volume Properties
Accessible surface: 574.255	Positive charged surface: 328.394	Negative charged surface: 245.861	Volume: 286
Hydrophobic surface: 270.186	Hydrophilic surface: 304.069

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.