MMsINC Database Search


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MMsINC code: MMs02407689

Type: Neutral
Formula: C₉H₁₂N₆O

SMILES:

O=C(NCCNc1ncnc2[nH]cnc12)C

InChI:

InChI=1/C9H12N6O/c1-6(16)10-2-3-11-8-7-9(13-4-12-7)15-5-14-8/h4-5H,2-3H2,1H3,(H,10,16)(H2,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5556 kcal/mol

Physical Properties
Molecular Weight: 220.236 g/mol	logS: -1.75959	SlogP: -0.0991	Reactive groups: 0

Topological Properties
Globularity: 0.0119675	Sterimol/B1: 2.3751	Sterimol/B2: 2.37544	Sterimol/B3: 4.29118
Sterimol/B4: 4.75044	Sterimol/L: 15.377

Surface and Volume Properties
Accessible surface: 441.913	Positive charged surface: 347.615	Negative charged surface: 94.2979	Volume: 204.25
Hydrophobic surface: 252.448	Hydrophilic surface: 189.465

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.