MMsINC Database Search


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MMsINC code: MMs01168758

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

O=C(N\N=C\C(C)(C)C)c1ccncc1

InChI:

InChI=1/C11H15N3O/c1-11(2,3)8-13-14-10(15)9-4-6-12-7-5-9/h4-8H,1-3H3,(H,14,15)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7919 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -1.12478	SlogP: 1.8433	Reactive groups: 0

Topological Properties
Globularity: 0.0513431	Sterimol/B1: 2.24137	Sterimol/B2: 3.62373	Sterimol/B3: 3.62458
Sterimol/B4: 5.51837	Sterimol/L: 14.0387

Surface and Volume Properties
Accessible surface: 450.284	Positive charged surface: 314.268	Negative charged surface: 136.016	Volume: 211.75
Hydrophobic surface: 315.852	Hydrophilic surface: 134.432

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