MMsINC Database Search


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MMsINC code: MMs01655359

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C14H17N3O2/c1-3-10(2)16-13(18)8-17-9-15-12-7-5-4-6-11(12)14(17)19/h4-7,9-10H,3,8H2,1-2H3,(H,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7195 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.0105	SlogP: 1.7169	Reactive groups: 0

Topological Properties
Globularity: 0.0556504	Sterimol/B1: 2.65867	Sterimol/B2: 2.68173	Sterimol/B3: 3.94303
Sterimol/B4: 5.50573	Sterimol/L: 15.6625

Surface and Volume Properties
Accessible surface: 501.165	Positive charged surface: 327.806	Negative charged surface: 173.36	Volume: 256.5
Hydrophobic surface: 359.707	Hydrophilic surface: 141.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.