MMsINC Database Search


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MMsINC code: MMs03027550

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

O1NN(C=C1N)CCc1ccccc1

InChI:

InChI=1/C10H13N3O/c11-10-8-13(12-14-10)7-6-9-4-2-1-3-5-9/h1-5,8,12H,6-7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8835 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -1.42785	SlogP: 0.73847	Reactive groups: 0

Topological Properties
Globularity: 0.0310299	Sterimol/B1: 2.57407	Sterimol/B2: 2.99303	Sterimol/B3: 3.57917
Sterimol/B4: 3.98252	Sterimol/L: 14.3546

Surface and Volume Properties
Accessible surface: 415.469	Positive charged surface: 282.423	Negative charged surface: 133.046	Volume: 192.5
Hydrophobic surface: 305.706	Hydrophilic surface: 109.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.