MMsINC Database Search


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MMsINC code: MMs03288189

Type: Neutral
Formula: C₉H₁₃N₃O₂

SMILES:

OC(=O)C(N)Cc1ncn(c1)CC=C

InChI:

InChI=1/C9H13N3O2/c1-2-3-12-5-7(11-6-12)4-8(10)9(13)14/h2,5-6,8H,1,3-4,10H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8446 kcal/mol

Physical Properties
Molecular Weight: 195.222 g/mol	logS: -0.25449	SlogP: 0.28987	Reactive groups: 0

Topological Properties
Globularity: 0.0794464	Sterimol/B1: 2.62896	Sterimol/B2: 3.30736	Sterimol/B3: 3.7173
Sterimol/B4: 4.18218	Sterimol/L: 14.0811

Surface and Volume Properties
Accessible surface: 422.446	Positive charged surface: 293.228	Negative charged surface: 129.219	Volume: 192.125
Hydrophobic surface: 196.825	Hydrophilic surface: 225.621

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.