MMsINC Database Search


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MMsINC code: MMs03427254

Type: Neutral
Formula: C₉H₁₅N₅

SMILES:

[nH]1c2c(nc1)N(CN=C2N)CCCC

InChI:

InChI=1/C9H15N5/c1-2-3-4-14-6-13-8(10)7-9(14)12-5-11-7/h5H,2-4,6H2,1H3,(H2,10,13)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4436 kcal/mol

Physical Properties
Molecular Weight: 193.254 g/mol	logS: -1.62612	SlogP: 0.6926	Reactive groups: 0

Topological Properties
Globularity: 0.103162	Sterimol/B1: 2.7767	Sterimol/B2: 4.17389	Sterimol/B3: 4.34532
Sterimol/B4: 4.60527	Sterimol/L: 12.4374

Surface and Volume Properties
Accessible surface: 409.552	Positive charged surface: 325.101	Negative charged surface: 84.4519	Volume: 193.5
Hydrophobic surface: 232.287	Hydrophilic surface: 177.265

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.