MMsINC Database Search


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MMsINC code: MMs02353489

Type: Neutral
Formula: C₉H₁₂N₆O₂

SMILES:

O=C1N(C=Nc2nc[nH]c12)CCNC(=O)NC

InChI:

InChI=1/C9H12N6O2/c1-10-9(17)11-2-3-15-5-14-7-6(8(15)16)12-4-13-7/h4-5H,2-3H2,1H3,(H,12,13)(H2,10,11,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.5733 kcal/mol

Physical Properties
Molecular Weight: 236.235 g/mol	logS: -1.06393	SlogP: -0.5457	Reactive groups: 1

Topological Properties
Globularity: 0.05141	Sterimol/B1: 2.54752	Sterimol/B2: 2.82533	Sterimol/B3: 3.86805
Sterimol/B4: 4.7047	Sterimol/L: 16.086

Surface and Volume Properties
Accessible surface: 451.991	Positive charged surface: 349.447	Negative charged surface: 102.543	Volume: 208.875
Hydrophobic surface: 227.108	Hydrophilic surface: 224.883

Pharmacophoric Properties
Hydrogen bond donors: 4	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.