MMsINC Database Search


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MMsINC code: MMs02626642

Type: Neutral
Formula: C₁₀H₁₃N₅O

SMILES:

OC1CC(n2c3ncnc(N)c3nc2)CC1

InChI:

InChI=1/C10H13N5O/c11-9-8-10(13-4-12-9)15(5-14-8)6-1-2-7(16)3-6/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0301 kcal/mol

Physical Properties
Molecular Weight: 219.248 g/mol	logS: -1.9497	SlogP: 0.5899	Reactive groups: 0

Topological Properties
Globularity: 0.0882679	Sterimol/B1: 2.50771	Sterimol/B2: 3.35546	Sterimol/B3: 3.4824
Sterimol/B4: 5.60119	Sterimol/L: 13.3447

Surface and Volume Properties
Accessible surface: 418.059	Positive charged surface: 322.761	Negative charged surface: 95.2983	Volume: 203
Hydrophobic surface: 208.04	Hydrophilic surface: 210.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.