MMsINC Database Search


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MMsINC code: MMs02384110

Type: Neutral
Formula: C₉H₁₂N₆O

SMILES:

O=C(N)c1ccc(NC(NC(N)=N)=N)cc1

InChI:

InChI=1/C9H12N6O/c10-7(16)5-1-3-6(4-2-5)14-9(13)15-8(11)12/h1-4H,(H2,10,16)(H6,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.236239 kcal/mol

Physical Properties
Molecular Weight: 220.236 g/mol	logS: -2.41635	SlogP: -0.38476	Reactive groups: 0

Topological Properties
Globularity: 0.0147489	Sterimol/B1: 2.56419	Sterimol/B2: 2.60682	Sterimol/B3: 3.20485
Sterimol/B4: 4.49425	Sterimol/L: 14.6981

Surface and Volume Properties
Accessible surface: 421.59	Positive charged surface: 283.505	Negative charged surface: 138.085	Volume: 198.875
Hydrophobic surface: 123.439	Hydrophilic surface: 298.151

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.