MMsINC Database Search


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MMsINC code: MMs03265969

Type: Neutral
Formula: C₉H₁₆N₆O

SMILES:

O=C(N)c1[nH]cnc1N=NN(C(CC)C)C

InChI:

InChI=1/C9H16N6O/c1-4-6(2)15(3)14-13-9-7(8(10)16)11-5-12-9/h5-6H,4H2,1-3H3,(H2,10,16)(H,11,12)/b14-13-/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5833 kcal/mol

Physical Properties
Molecular Weight: 224.268 g/mol	logS: -1.4034	SlogP: 1.2376	Reactive groups: 0

Topological Properties
Globularity: 0.294759	Sterimol/B1: 2.63769	Sterimol/B2: 4.58359	Sterimol/B3: 4.73982
Sterimol/B4: 5.33541	Sterimol/L: 10.9667

Surface and Volume Properties
Accessible surface: 396.229	Positive charged surface: 289.788	Negative charged surface: 106.441	Volume: 211.25
Hydrophobic surface: 236.983	Hydrophilic surface: 159.246

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.