MMsINC Database Search


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MMsINC code: MMs00496336

Type: Neutral
Formula: C₁₅H₂₂N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C\N=C/1\NCCCC\1)C

InChI:

InChI=1/C15H22N6O3/c1-19-13-12(14(23)20(2)15(19)24)21(9-18-13)8-10(22)7-17-11-5-3-4-6-16-11/h9-10,22H,3-8H2,1-2H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3205 kcal/mol

Physical Properties
Molecular Weight: 334.38 g/mol	logS: -1.18743	SlogP: 0.3242	Reactive groups: 0

Topological Properties
Globularity: 0.078136	Sterimol/B1: 2.56179	Sterimol/B2: 4.73152	Sterimol/B3: 5.09062
Sterimol/B4: 5.42375	Sterimol/L: 15.824

Surface and Volume Properties
Accessible surface: 569.199	Positive charged surface: 474.211	Negative charged surface: 94.9881	Volume: 307.625
Hydrophobic surface: 419.178	Hydrophilic surface: 150.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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.