MMsINC Database Search


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MMsINC code: MMs00051008

Type: Neutral
Formula: C₁₃H₁₈N₄O₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1)CCCNC(N)=N

InChI:

InChI=1/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.65679 kcal/mol

Physical Properties
Molecular Weight: 278.312 g/mol	logS: -2.25093	SlogP: 0.13287	Reactive groups: 0

Topological Properties
Globularity: 0.075321	Sterimol/B1: 2.33449	Sterimol/B2: 3.14139	Sterimol/B3: 3.8822
Sterimol/B4: 8.93281	Sterimol/L: 15.0891

Surface and Volume Properties
Accessible surface: 538.43	Positive charged surface: 335.5	Negative charged surface: 202.93	Volume: 263.75
Hydrophobic surface: 275.9	Hydrophilic surface: 262.53

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	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.