MMsINC Database Search


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MMsINC code: MMs02301502

Type: Neutral
Formula: C₉H₁₁N₅

SMILES:

n1cnc2n(cnc2c1N1CC1)CC

InChI:

InChI=1/C9H11N5/c1-2-13-6-12-7-8(13)10-5-11-9(7)14-3-4-14/h5-6H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.199 kcal/mol

Physical Properties
Molecular Weight: 189.222 g/mol	logS: -2.08067	SlogP: 0.9326	Reactive groups: 1

Topological Properties
Globularity: 0.0769197	Sterimol/B1: 2.29273	Sterimol/B2: 3.5911	Sterimol/B3: 4.29063
Sterimol/B4: 4.45934	Sterimol/L: 12.6307

Surface and Volume Properties
Accessible surface: 390.144	Positive charged surface: 283.335	Negative charged surface: 106.809	Volume: 183.75
Hydrophobic surface: 286.495	Hydrophilic surface: 103.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.