MMsINC Database Search


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MMsINC code: MMs02212842

Type: Neutral
Formula: C₁₁H₁₅N₅O

SMILES:

OCC1CC(n2c3ncnc(N)c3nc2)CC1

InChI:

InChI=1/C11H15N5O/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-17/h5-8,17H,1-4H2,(H2,12,13,14)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7493 kcal/mol

Physical Properties
Molecular Weight: 233.275 g/mol	logS: -2.02603	SlogP: 0.8375	Reactive groups: 0

Topological Properties
Globularity: 0.08686	Sterimol/B1: 2.49955	Sterimol/B2: 3.06319	Sterimol/B3: 4.10964
Sterimol/B4: 5.5673	Sterimol/L: 14.7499

Surface and Volume Properties
Accessible surface: 447.267	Positive charged surface: 359.02	Negative charged surface: 88.2475	Volume: 219.375
Hydrophobic surface: 238.305	Hydrophilic surface: 208.962

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.