MMsINC Database Search


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MMsINC code: MMs03782808

Type: Neutral
Formula: C₁₀H₁₅N₃O₂

SMILES:

O=C1N=C(N)C=CN1C1CC(CC1)CO

InChI:

InChI=1/C10H15N3O2/c11-9-3-4-13(10(15)12-9)8-2-1-7(5-8)6-14/h3-4,7-8,14H,1-2,5-6H2,(H2,11,12,15)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9195 kcal/mol

Physical Properties
Molecular Weight: 209.249 g/mol	logS: -1.13576	SlogP: 0.4539	Reactive groups: 0

Topological Properties
Globularity: 0.11117	Sterimol/B1: 3.05196	Sterimol/B2: 3.06163	Sterimol/B3: 3.92591
Sterimol/B4: 4.11341	Sterimol/L: 13.4419

Surface and Volume Properties
Accessible surface: 408.197	Positive charged surface: 298.069	Negative charged surface: 110.128	Volume: 198.125
Hydrophobic surface: 244.606	Hydrophilic surface: 163.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.