MMsINC Database Search


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MMsINC code: MMs03413690

Type: Neutral
Formula: C₁₂H₁₅N₅O

SMILES:

O1C(C=CCC1n1c2ncnc(N)c2nc1)CC

InChI:

InChI=1/C12H15N5O/c1-2-8-4-3-5-9(18-8)17-7-16-10-11(13)14-6-15-12(10)17/h3-4,6-9H,2,5H2,1H3,(H2,13,14,15)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7418 kcal/mol

Physical Properties
Molecular Weight: 245.286 g/mol	logS: -2.48702	SlogP: 1.7577	Reactive groups: 0

Topological Properties
Globularity: 0.166583	Sterimol/B1: 2.32938	Sterimol/B2: 3.70575	Sterimol/B3: 3.85279
Sterimol/B4: 7.51849	Sterimol/L: 11.7003

Surface and Volume Properties
Accessible surface: 436.923	Positive charged surface: 334.802	Negative charged surface: 102.121	Volume: 230.375
Hydrophobic surface: 250.387	Hydrophilic surface: 186.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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.