MMsINC Database Search


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MMsINC code: MMs00596899

Type: Neutral
Formula: C₁₆H₂₁N₅O

SMILES:

O=C(N\N=C\c1ccc(N(CC)CC)cc1)c1[nH]nc(c1)C

InChI:

InChI=1/C16H21N5O/c1-4-21(5-2)14-8-6-13(7-9-14)11-17-20-16(22)15-10-12(3)18-19-15/h6-11H,4-5H2,1-3H3,(H,18,19)(H,20,22)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1586 kcal/mol

Physical Properties
Molecular Weight: 299.378 g/mol	logS: -3.02233	SlogP: 2.32822	Reactive groups: 0

Topological Properties
Globularity: 0.017389	Sterimol/B1: 2.1365	Sterimol/B2: 2.49889	Sterimol/B3: 4.14331
Sterimol/B4: 6.64529	Sterimol/L: 19.4683

Surface and Volume Properties
Accessible surface: 600.767	Positive charged surface: 385.356	Negative charged surface: 215.411	Volume: 302.625
Hydrophobic surface: 399.845	Hydrophilic surface: 200.922

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.