MMsINC Database Search


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MMsINC code: MMs01165886

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

O=C(N\N=C\CC(C)C)c1cccnc1

InChI:

InChI=1/C11H15N3O/c1-9(2)5-7-13-14-11(15)10-4-3-6-12-8-10/h3-4,6-9H,5H2,1-2H3,(H,14,15)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.219 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -1.75168	SlogP: 1.8433	Reactive groups: 0

Topological Properties
Globularity: 0.0218241	Sterimol/B1: 2.075	Sterimol/B2: 2.75504	Sterimol/B3: 3.25285
Sterimol/B4: 5.31426	Sterimol/L: 15.3807

Surface and Volume Properties
Accessible surface: 458.545	Positive charged surface: 315.009	Negative charged surface: 143.537	Volume: 212.625
Hydrophobic surface: 321.344	Hydrophilic surface: 137.201

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.